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AcU(PN3)2

Alexandria ALEX

Alex-ID: agm013199040 · Space group: C2/c (#15)

Basic Information

Formula
AcU(PN3)2
Alex-ID
agm013199040
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
266.55
ų
Cell a
7.0812
Å
Cell b
7.0812
Å
Cell c
5.4286
Å
α angle
81.71
°
β angle
98.29
°
γ angle
91.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcU(PN3)2
Ac
2.00 · 10.0%
U
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1595
eV/atom
Corrected total energy
-171.0526
eV
Raw total energy
-171.0526
eV

Electronic Structure

Indirect band gap
0.1051
eV
Direct band gap
0.1382
eV
DOS at Fermi level
4.9919
Total magnetisation
2.0023
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

AcU(PN3)2

Computed at

2025-01-26 12:07:59

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013199040).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm013199040
data_agm013199040
_cell_length_a     7.08121
_cell_length_b     7.08121
_cell_length_c     5.42859
_cell_angle_alpha  81.71402
_cell_angle_beta   98.28598
_cell_angle_gamma  91.44265
_cell_volume       266.55246
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.17066 0.17066 0.75000 1.00000
  Ac2 Ac 0.82934 0.82934 0.25000 1.00000
  U1 U 0.61053 0.61053 0.75000 1.00000
  U2 U 0.38947 0.38947 0.25000 1.00000
  P1 P 0.86597 0.29882 0.21563 1.00000
  P2 P 0.29882 0.86597 0.28437 1.00000
  P3 P 0.13403 0.70118 0.78437 1.00000
  P4 P 0.70118 0.13403 0.71563 1.00000
  N1 N 0.62742 0.91387 0.77407 1.00000
  N2 N 0.91387 0.62742 0.72593 1.00000
  N3 N 0.37258 0.08613 0.22593 1.00000
  N4 N 0.08613 0.37258 0.27407 1.00000
  N5 N 0.85423 0.16906 0.97655 1.00000
  N6 N 0.16906 0.85423 0.52345 1.00000
  N7 N 0.14577 0.83094 0.02345 1.00000
  N8 N 0.83094 0.14577 0.47655 1.00000
  N9 N 0.53879 0.30144 0.65128 1.00000
  N10 N 0.30144 0.53879 0.84872 1.00000
  N11 N 0.46121 0.69856 0.34872 1.00000
  N12 N 0.69856 0.46121 0.15128 1.00000
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